Record Information
Version1.0
Creation date2010-04-08 22:04:34 UTC
Update date2020-02-24 19:10:07 UTC
Primary IDFDB000439
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameO-Methylcorypalline
DescriptionO-Methylcorypalline belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. O-Methylcorypalline has been detected, but not quantified in, several different foods, such as robusta coffees (Coffea canephora), sacred lotus (Nelumbo nucifera), herbal tea, black tea, and arabica coffees (Coffea arabica). This could make O-methylcorypalline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on O-Methylcorypalline.
CAS Number16620-96-5
Structure
Thumb
Synonyms
SynonymSource
1,2,3,4-tetrahydro-6,7-Dimethoxy-2-methyl-isoquinolineHMDB
1,2,3,4-tetrahydro-6,7-Dimethoxy-2-methylisoquinolineHMDB
6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolineHMDB
N-Methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolineHMDB
N-Methyl-corypallineHMDB
N-MethylheliamineHMDB
1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-isoquinolineHMDB
1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinolinedb_source
Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-biospider
N-methyl-corypallinebiospider
O-Methylcorypallinedb_source
Predicted Properties
PropertyValueSource
Water Solubility2.19 g/LALOGPS
logP1.62ALOGPS
logP1.64ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)9.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.7 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.84 m³·mol⁻¹ChemAxon
Polarizability23.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H17NO2
IUPAC name6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
InChI IdentifierInChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3
InChI KeyTXPPKWZEHFNZOE-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC2=C(CN(C)CC2)C=C1OC
Average Molecular Weight207.2689
Monoisotopic Molecular Weight207.125928793
Classification
Description Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydroisoquinolines
Sub ClassNot Available
Direct ParentTetrahydroisoquinolines
Alternative Parents
Substituents
  • Tetrahydroisoquinoline
  • Anisole
  • Alkyl aryl ether
  • Aralkylamine
  • Benzenoid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Ether
  • Azacycle
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.54%; H 8.27%; N 6.76%; O 15.44%DFC
Melting PointMp 82° (hemihydrate)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSO-Methylcorypalline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dl-0900000000-b4d432211319349f29a7Spectrum
Predicted GC-MSO-Methylcorypalline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-171ab090ca973690a410Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0970000000-efdcfc74892936d31056Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xs-1900000000-56470198625a69ad6960Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-9e2a519254d5704daf93Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0690000000-57be70baea307d297332Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02gp-2900000000-1e46ee2d2a2cd028562cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-586eefe65c204f047eb8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0390000000-929fc04b332fc355d1cfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0nc0-2900000000-a81b1ebba5f0135227aaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-bc1578d935014f0ac50fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0790000000-39bba88db5a3debe87ecSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01x0-1900000000-55fef35a2e71d158699aSpectrum
NMRNot Available
ChemSpider ID25766
ChEMBL IDCHEMBL1196025
KEGG Compound IDNot Available
Pubchem Compound ID27694
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29370
CRC / DFC (Dictionary of Food Compounds) IDBCC11-K:BCC68-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00027451
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.